3-(1H-imidazo[4,5-c]pyridin-2-yl)-6-methyl-2H-chromen-2-one

ID: ALA4443954

Chembl Id: CHEMBL4443954

Cas Number: 899548-78-8

PubChem CID: 22424483

Max Phase: Preclinical

Molecular Formula: C16H11N3O2

Molecular Weight: 277.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2oc(=O)c(-c3nc4cnccc4[nH]3)cc2c1

Standard InChI:  InChI=1S/C16H11N3O2/c1-9-2-3-14-10(6-9)7-11(16(20)21-14)15-18-12-4-5-17-8-13(12)19-15/h2-8H,1H3,(H,18,19)

Standard InChI Key:  AFTXOIIKGOXDOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443954

   3-(1H-imidazo[4,5-c]pyridin-2-yl)-6-methyl-2H-chromen-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.28

Molecular Weight (Monoisotopic): 277.0851

AlogP: 3.04

#Rotatable Bonds: 1

Polar Surface Area: 71.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.53

CX Basic pKa: 5.54

CX LogP: 2.30

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -0.87

References

1. Ran T, Xiao R, Huang Q, Yuan H, Lu T, Liu W..  (2019)  In Silico Discovery of JMJD6 Inhibitors for Cancer Treatment.,  10  (12): [PMID:31857835] [10.1021/acsmedchemlett.9b00264]

Source

Source(1):

• Scientific Literature